Volume 6; Issue 9

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ChemPhysChem
Volume 6; Issue 9

ChemPhysChem

Volume 6; Issue 9

1

Phase-Transition Regularities in Critical Constants, Fusion Temperatures and Enthalpies of Chemically Similar Chainlike Structures

Alexandru T. Balaban, Douglas J. Klein, Norman H. March, Mario P. Tosi, M. Ausloos

Journal:

Year:

2005

Language:

english

File:

PDF, 82 KB

english, 2005

2

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

Johannes Kästner, Peter E. Blöchl

Journal:

Year:

2005

Language:

english

File:

PDF, 117 KB

english, 2005

3

Ab Initio Simulations of Lewis-Acid-Catalyzed Hydrosilylation of Alkynes

Federino Zipoli, Marco Bernasconi, Alessandro Laio

Journal:

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

4

From Concentration Profiles to Polymer Osmotic Equations of State

Chris I. Addison, Jean-Pierre Hansen, Ard A. Louis

Journal:

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

5

Light-Driven Unidirectional Rotation in a Molecule: ROKS Simulation

Stephan Grimm, Christoph Bräuchle, Irmgard Frank

Journal:

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

6

The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length

Magali Benoit, Dominik Marx

Journal:

Year:

2005

Language:

english

File:

PDF, 107 KB

english, 2005

7

Amine Hydration: A United-Atom Force-Field Solution

Chris Oostenbrink, Daniel Juchli, Wilfred F. van Gunsteren

Journal:

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

8

Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First-Principles Calculations

Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo, Carlo Sbraccia, Takashi Ikeda, Mauro Boero

Journal:

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

9

Intermolecular Electronic Excitation Transfer in a Confined Space: A First-Principles Study

Ettore Fois, Aldo Gamba, Cinzia Medici, Gloria Tabacchi

Journal:

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

10

Re-entrant Melting in the Gaussian-Core Model: The Entropy Imprint

Paolo V. Giaquinta, Franz Saija

Journal:

Year:

2005

Language:

english

File:

PDF, 77 KB

english, 2005

11

O2 and Vacancy Diffusion on Rutile(110): Pathways and Electronic Properties

Antonio Tilocca, Annabella Selloni

Journal:

Year:

2005

Language:

english

File:

PDF, 199 KB

english, 2005

12

Density and Temperature Dependence of Proton Diffusion in Water: A First-Principles Molecular Dynamics Study

Mauro Boero, Tamio Ikeshoji, Kiyoyuki Terakura

Journal:

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

13

Electron Tunneling through Molecular Media: A Density Functional Study of Au/Dithiol/Au Systems

Qiang Sun, Annabella Selloni, Giacinto Scoles

Journal:

Year:

2005

Language:

english

File:

PDF, 226 KB

english, 2005

14

Car–Parrinello Molecular Dynamics Study of a Blue-Shifted Intermolecular Weak-Hydrogen-Bond System

Pawel Rodziewicz, Sonia M. Melikova, Konstantin S. Rutkowski, Francesco Buda

Journal:

Year:

2005

Language:

english

File:

PDF, 161 KB

english, 2005

15

Excited-State Dynamics and Coupled Proton–Electron Transfer of Guanine

Holger Langer, Nikos L. Doltsinis, Dominik Marx

Journal:

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

16

Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions

Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, Matthias Krack

Journal:

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

17

Unusual Temperature Effects in Propene Polymerization Using Stereorigid Zirconocene Catalysts

Vidar R. Jensen, Martin Graf, Walter Thiel

Journal:

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

18

A Novel Quantum/Classical Hybrid Simulation Technique

Mike C. Payne, Gábor Csányi, Tristan Albaret, Alessandro De Vita

Journal:

Year:

2005

Language:

english

File:

PDF, 204 KB

english, 2005

19

Computational Methods in Coupled Electron–Ion Monte Carlo Simulations

Carlo Pierleoni, David M. Ceperley

Journal:

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

20

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Atte Sillanpää, Kari Laasonen

Journal:

Year:

2005

Language:

english

File:

PDF, 98 KB

english, 2005

21

Polyamorphism in Silicon Nanocrystals under Pressure

Carla Molteni, Roman Martoňák

Journal:

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

22

Dual-Scale Modeling of Benzene Adsorption onto Ni(111) and Au(111) Surfaces in Explicit Water

Pim Schravendijk, Nico van der Vegt, Luigi Delle Site, Kurt Kremer

Journal:

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

23

Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals

Jingzhi Pu, Jiali Gao, Donald G. Truhlar

Journal:

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

24

An Isothermal–Isobaric Langevin Thermostat for Simulating Nanoparticles under Pressure: Application to Au Clusters

Jorge Kohanoff, Alfredo Caro, Michael W. Finnis

Journal:

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

25

Decoupling of Self-Diffusion and Structural Relaxation during a Fragile-to-Strong Crossover in a Kinetically Constrained Lattice Gas

Albert C. Pan, Juan P. Garrahan, David Chandler

Journal:

Year:

2005

Language:

english

File:

PDF, 70 KB

english, 2005

26

Density of Configurational States from First-Principles Calculations: The Phase Diagram of Al–Na Surface Alloys

Mikael Borg, Catherine Stampfl, Anders Mikkelsen, Johan Gustafson, Edvin Lundgren, Matthias Scheffler, Jesper N. Andersen

Journal:

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

27

An Effective Pseudopotential for Modeling Gold Surface Slabs for Ab Initio Simulations

Roger Rousseau, Riccardo Mazzarello, Sandro Scandolo

Journal:

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

28

Dimerization of CO2 at High Pressure and Temperature

Francesco Tassone, Guido L. Chiarotti, Roger Rousseau, Sandro Scandolo, Erio Tosatti

Journal:

Year:

2005

Language:

english

File:

PDF, 103 KB

english, 2005

29

Virtual-Move Parallel Tempering

Ivan Coluzza, Daan Frenkel

Journal:

Year:

2005

Language:

english

File:

PDF, 129 KB

english, 2005

30

Structure, Protonation State and Dynamics of Catalase Compound II

Journal:

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

31

Quantum Diffusion of Hydrogen and Isotopes in Metals

Matthew Dyer, Changjun Zhang, Ali Alavi

Journal:

Year:

2005

Language:

english

File:

PDF, 147 KB

english, 2005

32

Orbital Magnetization in Extended Systems

R. Resta, Davide Ceresoli, T. Thonhauser, David Vanderbilt

Journal:

Year:

2005

Language:

english

File:

PDF, 94 KB

english, 2005

33

Quantum Collision Current in Electronic Circuits

R. Gebauer, S. Piccinin, R. Car

Journal:

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

34

Computer Simulation of Quantum Melting in Hydrogen Clusters

Stefano Baroni, Saverio Moroni

Journal:

Year:

2005

Language:

english

File:

PDF, 109 KB

english, 2005

35

Vibrational Properties of DsRed Model Chromophores

Valentina Tozzini, Paolo Giannozzi

Journal:

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

36

Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics

Giovanni Ciccotti, Raymond Kapral, Eric Vanden-Eijnden

Journal:

Year:

2005

Language:

english

File:

PDF, 95 KB

english, 2005

37

On the Position of the Highest Occupied Molecular Orbital in Aqueous Solutions of Simple Ions

Patricia Hunt, Michiel Sprik

Journal:

Year:

2005

Language:

english

File:

PDF, 71 KB

english, 2005

38

Solute–Solvent Charge Transfer in Aqueous Solution

Matteo Dal Peraro, Simone Raugei, Paolo Carloni, Michael L. Klein

Journal:

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

39

Nonlinear Dynamics and Surface Diffusion of Diatomic Molecules

Claudio Fusco, Annalisa Fasolino

Journal:

Year:

2005

Language:

english

File:

PDF, 87 KB

english, 2005

40

A First-Principles Molecular Dynamics Study of Calcium in Water

Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, Giulia Galli

Journal:

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

41

Car–Parrinello Molecular Dynamics on Massively Parallel Computers

Jürg Hutter, Alessandro Curioni

Journal:

Year:

2005

Language:

english

File:

PDF, 79 KB

english, 2005

42

The Electron Capture Detector and the Study of Reactions with Thermal Electrons.By E. C. M. Chen and E. S. D. Chen.

Minh Tho Nguyen

Journal:

Year:

2005

Language:

english

File:

PDF, 41 KB

english, 2005

43

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations

Carlo A. Pignedoli, Alessandro Curioni, Wanda Andreoni

Journal:

Year:

2005

Language:

english

File:

PDF, 123 KB

english, 2005

44

Solvent and Protein Effects on the Structure and Dynamics of the Rhodopsin Chromophore

Ute F. Röhrig, Leonardo Guidoni, Ursula Rothlisberger

Journal:

Year:

2005

Language:

english

File:

PDF, 320 KB

english, 2005

45

Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface

Joachim Sauer, Jens Döbler

Journal:

Year:

2005

Language:

english

File:

PDF, 148 KB

english, 2005

46

Charge and Spin Correlations of a One-Dimensional Electron Gas on the Continuum

Michele Casula, Gaetano Senatore

Journal:

Year:

2005

Language:

english

File:

PDF, 90 KB

english, 2005

47

Phase Stability and Broken-Symmetry Transition of Elemental Lithium up to 140 GPa

Roger Rousseau, Kentaro Uehara, Dennis D. Klug, John S. Tse

Journal:

Year:

2005

Language:

english

File:

PDF, 146 KB

english, 2005

48

Efficient Evaluation of Nonlocal Pseudopotentials via Euler Exponential Spline Interpolation

Hee-Seung Lee, Mark E. Tuckerman, Glenn J. Martyna

Journal:

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

49

Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals

Eva Zurek, Ove Jepsen, Ole Krogh Andersen

Journal:

Year:

2005

Language:

english

File:

PDF, 347 KB

english, 2005

50

Magnetism: Molecules to Materials V. Edited by Joel S. Miller and Marc Drillon

Arnout Ceulemans

Journal:

Year:

2005

Language:

english

File:

PDF, 35 KB

english, 2005

51

Editorial: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology

Wanda Andreoni, Dominik Marx, Michiel Sprik

Journal:

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

52

A Tribute to Michele Parrinello: Publications in Peer-Reviewed Journals Including Review Articles (1971–2004)

Journal:

Year:

2005

Language:

english

File:

PDF, 127 KB

english, 2005

53

Cover Picture: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology (ChemPhysChem 9/2005)

Wanda Andreoni, Dominik Marx, Michiel Sprik

Journal:

Year:

2005

File:

PDF, 29 KB

2005

54

Graphical Abstract: ChemPhysChem 9/2005

Journal:

Year:

2005

Language:

english

File:

PDF, 1.02 MB

english, 2005

55

Preview: ChemPhysChem 9/2005

Journal:

Year:

2005

Language:

english

File:

PDF, 90 KB

english, 2005

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